JTH PAW atomic datasets for element Iridium (Ir)

These atomic data have been carefully tested against all-electron calculations and other available atomic datasets. However, they are provided without warranty. They are recommended for use, but they have to be tested again by users.
Some reference results are given here.

 

Status: recommended
Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Kr 5s2 4d10 4f14] 5p6 6s1 5d8
Augmentation radius: 2.51 a.u.
Delta factor: Δ-value= 0.514 meV, Δ1-value= 0.304 meV
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.0.0.12 (input file)

Status: recommended
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Kr 5s2 4d10 4f14] 5p6 6s1 5d8
Augmentation radius: 2.51 a.u.
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.0.0.12 (input file)


 

 

Last modification: march 12, 2018
Webmaster (this page): M. Torrent, F. Jollet